Morphology dependent interaction between Co(ii)-tetraphenylporphyrin and the MgO(100) surface. Issue 3 (13th January 2021)

• Record Type: Journal Article
• Authors: Ninova, Silviya; Malcıoğlu, Osman Barış; Auburger, Philipp; Franke, Matthias; Lytken, Ole; Steinrück, Hans-Peter; Bockstedte, Michel
• Is Part Of: Physical chemistry chemical physics. Volume 23:Issue 3(2020)
• Page Start: 2105
• Page End: 2116
• Publication Date: 2021-01-13
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d0cp04859c
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : The adsorption of Co-tetraphenylporphyrin at relevant low-coordinated sites on MgO(100) shows distinct features from terrace-site and multilayer films in the near-valence and corelevel regions of the electronic structure. Abstract : Porphyrins are key elements in organic–inorganic hybrid systems for a wide range of applications. Understanding their interaction with the substrate gives a handle on structural and electronic device properties. Here we investigate a single transition-metal porphyrin, namely Co(ii )-tetraphenylporphyrin (CoTPP), on the MgO(100) surface and the effect of multilayer film formation within hybrid density-functional theory and many-body perturbation theory. We focus on the relevant adsorption sites, simulate their photoemission spectra as a key fingerprint and compare with experiments on MgO(100) films on Ag(100). While we find only weak interaction between the cobalt centre and terrace sites on the MgO(100) surface, a strong interaction manifests itself with the low-coordinated sites. This leads to distinct features in both the valence and core-level regions of the electronic structure, as observed in the ultraviolet and X-ray photoemission spectra, corroborated by simulated spectra and calculated cobalt core-level shifts. Our work thus demonstrates the relevance of morphology-related low-coordinated sites and their properties in the adsorption of CoTPP on the MgO(100) surface.